(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H35NO4S2 — CID 161348265

IUPAC(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncc(-c2ccccc2)s1
InChIInChI=1S/C30H35NO4S2/c1-28-12-10-20(32)14-19(28)8-9-21-22-11-13-30(35,29(22,2)15-23(33)26(21)28)25(34)17-36-27-31-16-24(37-27)18-6-4-3-5-7-18/h3-7,14,16,21-23,26,33,35H,8-13,15,17H2,1-2H3/t21?,22?,23?,26?,28?,29?,30-/m0/s1
InChIKeyXKBQNWDXOZLQMU-SWLCEWCVSA-N
MW537.75 g/mol
LogP5.71
Rot. Bonds5

About (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 161348265) has the molecular formula C30H35NO4S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID161348265
Molecular FormulaC30H35NO4S2
Molecular Weight537.75 g/mol
Exact Mass537.20
IUPAC Name(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncc(-c2ccccc2)s1
InChIInChI=1S/C30H35NO4S2/c1-28-12-10-20(32)14-19(28)8-9-21-22-11-13-30(35,29(22,2)15-23(33)26(21)28)25(34)17-36-27-31-16-24(37-27)18-6-4-3-5-7-18/h3-7,14,16,21-23,26,33,35H,8-13,15,17H2,1-2H3/t21?,22?,23?,26?,28?,29?,30-/m0/s1
InChIKeyXKBQNWDXOZLQMU-SWLCEWCVSA-N
XLogP5.71
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 161348265) is (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncc(-c2ccccc2)s1.
What is the InChIKey of (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XKBQNWDXOZLQMU-SWLCEWCVSA-N. The full InChI is InChI=1S/C30H35NO4S2/c1-28-12-10-20(32)14-19(28)8-9-21-22-11-13-30(35,29(22,2)15-23(33)26(21)28)25(34)17-36-27-31-16-24(37-27)18-6-4-3-5-7-18/h3-7,14,16,21-23,26,33,35H,8-13,15,17H2,1-2H3/t21?,22?,23?,26?,28?,29?,30-/m0/s1.
What are the key properties of (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 537.75 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 161348265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).